3-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-2-yl)butan-1-amine

C12H16BrN3 — CID 84812323

IUPAC3-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-2-yl)butan-1-amine
SMILESCC(CCN)c1cc2ncc(Br)cc2n1C
InChIInChI=1S/C12H16BrN3/c1-8(3-4-14)11-6-10-12(16(11)2)5-9(13)7-15-10/h5-8H,3-4,14H2,1-2H3
InChIKeyRMLLFZZZDVPFNO-UHFFFAOYSA-N
MW282.19 g/mol
LogP2.79
Rot. Bonds3

About 3-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-2-yl)butan-1-amine

3-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-2-yl)butan-1-amine (PubChem CID 84812323) has the molecular formula C12H16BrN3 and a molecular weight of 282.19 g/mol. Its IUPAC name is 3-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-2-yl)butan-1-amine.

Molecular Properties

Compound Name3-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-2-yl)butan-1-amine
PubChem CID84812323
Molecular FormulaC12H16BrN3
Molecular Weight282.19 g/mol
Exact Mass281.05
IUPAC Name3-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-2-yl)butan-1-amine
SMILESCC(CCN)c1cc2ncc(Br)cc2n1C
InChIInChI=1S/C12H16BrN3/c1-8(3-4-14)11-6-10-12(16(11)2)5-9(13)7-15-10/h5-8H,3-4,14H2,1-2H3
InChIKeyRMLLFZZZDVPFNO-UHFFFAOYSA-N
XLogP2.79
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.19
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-2-yl)butan-1-amine?
The IUPAC name of 3-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-2-yl)butan-1-amine (CID 84812323) is 3-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-2-yl)butan-1-amine.
What is the SMILES notation for 3-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-2-yl)butan-1-amine?
The canonical SMILES for 3-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-2-yl)butan-1-amine is CC(CCN)c1cc2ncc(Br)cc2n1C.
What is the InChIKey of 3-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-2-yl)butan-1-amine?
The InChIKey is RMLLFZZZDVPFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3/c1-8(3-4-14)11-6-10-12(16(11)2)5-9(13)7-15-10/h5-8H,3-4,14H2,1-2H3.
What are the key properties of 3-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-2-yl)butan-1-amine?
3-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-2-yl)butan-1-amine has a molecular weight of 282.19 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-2-yl)butan-1-amine is sourced from PubChem (CID 84812323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).